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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 101-125 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
distance
✕
Username
✕
101
Au
72
Na
vasp
2.409
hecc
102
Au
72
Mg
vasp
1.938
hecc
103
AlAu
72
vasp
1.701
hecc
104
Au
72
Si
vasp
1.560
hecc
105
Au
72
P
vasp
1.549
hecc
106
Au
72
S
vasp
1.636
hecc
107
Au
72
Cl
vasp
1.936
hecc
108
Au
72
Ar
vasp
3.439
hecc
109
Au
72
H
vasp
1.599
hecc
110
Au
72
He
vasp
3.610
hecc
111
Au
72
Li
vasp
2.237
hecc
112
Au
72
Be
vasp
2.078
hecc
113
Au
72
B
vasp
1.927
hecc
114
Au
72
C
vasp
1.835
hecc
115
Au
72
N
vasp
1.836
hecc
116
Au
72
O
vasp
1.889
hecc
117
Au
72
F
vasp
2.038
hecc
118
Au
72
Ne
vasp
3.629
hecc
119
Au
72
Na
vasp
2.544
hecc
120
Au
72
Mg
vasp
2.384
hecc
121
AlAu
72
vasp
2.395
hecc
122
Au
72
Si
vasp
2.136
hecc
123
Au
72
P
vasp
2.139
hecc
124
Au
72
S
vasp
2.212
hecc
125
Au
72
Cl
vasp
2.331
hecc
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